5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile

C17H12N4O2 — CID 25218428

IUPAC5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile
SMILESCc1[nH]nc2c(CO)ccc(Oc3cc(C#N)cc(C#N)c3)c12
InChIInChI=1S/C17H12N4O2/c1-10-16-15(3-2-13(9-22)17(16)21-20-10)23-14-5-11(7-18)4-12(6-14)8-19/h2-6,22H,9H2,1H3,(H,20,21)
InChIKeyGYIOHTJWSJFTCV-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.90
Rot. Bonds3

About 5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile

5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile (PubChem CID 25218428) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile
PubChem CID25218428
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile
SMILESCc1[nH]nc2c(CO)ccc(Oc3cc(C#N)cc(C#N)c3)c12
InChIInChI=1S/C17H12N4O2/c1-10-16-15(3-2-13(9-22)17(16)21-20-10)23-14-5-11(7-18)4-12(6-14)8-19/h2-6,22H,9H2,1H3,(H,20,21)
InChIKeyGYIOHTJWSJFTCV-UHFFFAOYSA-N
XLogP2.90
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile (CID 25218428) is 5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile is Cc1[nH]nc2c(CO)ccc(Oc3cc(C#N)cc(C#N)c3)c12.
What is the InChIKey of 5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The InChIKey is GYIOHTJWSJFTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-10-16-15(3-2-13(9-22)17(16)21-20-10)23-14-5-11(7-18)4-12(6-14)8-19/h2-6,22H,9H2,1H3,(H,20,21).
What are the key properties of 5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile has a molecular weight of 304.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(hydroxymethyl)-3-methyl-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 25218428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).